[3-[1-[[(2R)-2-amino-4-methylpentanoyl]amino]cyclopropyl]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate

C16H21F3N3O3+ — CID 170169762

IUPAC[3-[1-[[(2R)-2-amino-4-methylpentanoyl]amino]cyclopropyl]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate
SMILESCC(C)C[C@@H](N)C(=O)NC1(c2ccc[n+](OC(=O)C(F)(F)F)c2)CC1
InChIInChI=1S/C16H20F3N3O3/c1-10(2)8-12(20)13(23)21-15(5-6-15)11-4-3-7-22(9-11)25-14(24)16(17,18)19/h3-4,7,9-10,12H,5-6,8,20H2,1-2H3/p+1/t12-/m1/s1
InChIKeyRUPNYDITKBWSTJ-GFCCVEGCSA-O
MW360.36 g/mol
LogP0.97
Rot. Bonds6

About [3-[1-[[(2R)-2-amino-4-methylpentanoyl]amino]cyclopropyl]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate

[3-[1-[[(2R)-2-amino-4-methylpentanoyl]amino]cyclopropyl]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate (PubChem CID 170169762) has the molecular formula C16H21F3N3O3+ and a molecular weight of 360.36 g/mol. Its IUPAC name is [3-[1-[[(2R)-2-amino-4-methylpentanoyl]amino]cyclopropyl]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[1-[[(2R)-2-amino-4-methylpentanoyl]amino]cyclopropyl]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate
PubChem CID170169762
Molecular FormulaC16H21F3N3O3+
Molecular Weight360.36 g/mol
Exact Mass360.15
IUPAC Name[3-[1-[[(2R)-2-amino-4-methylpentanoyl]amino]cyclopropyl]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate
SMILESCC(C)C[C@@H](N)C(=O)NC1(c2ccc[n+](OC(=O)C(F)(F)F)c2)CC1
InChIInChI=1S/C16H20F3N3O3/c1-10(2)8-12(20)13(23)21-15(5-6-15)11-4-3-7-22(9-11)25-14(24)16(17,18)19/h3-4,7,9-10,12H,5-6,8,20H2,1-2H3/p+1/t12-/m1/s1
InChIKeyRUPNYDITKBWSTJ-GFCCVEGCSA-O
XLogP0.97
TPSA85.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [3-[1-[[(2R)-2-amino-4-methylpentanoyl]amino]cyclopropyl]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate with MolForge

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Launch Full Analysis

Related Compounds

(2R)-N'-hydroxy-N-[(2R)-1-(methylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-2-(2-methylpropyl)butanediamide
CID 44311349
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CID 3239858
3-({2-[(2S,4S)-2-Cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl}amino)-3-methyl-N-[trans-2-(pyridin-3-yl)cyclopropyl]butanamide
CID 44565537
2-[[(1R,2S)-2-(6-fluoro-3-pyridinyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 164611191
(2R)-N-hydroxy-3-methyl-2-[N-(pyridin-3-ylmethyl)acetamido]butanamide
CID 6539652
N-(Cyclohexylcarbamoyl-pyridin-4-yl-methyl)-2,2,2-trifluoro-N-isopropyl-acetamide
CID 3216344
N-sec-Butyl-N-(cyclohexylcarbamoyl-pyridin-4-yl-methyl)-2,2,2-trifluoro-acetamide
CID 3216352
N~2~-[(4-methylcyclohexyl)carbonyl]-N-(pyridin-3-ylmethyl)leucinamide
CID 9550243
4-methyl-N-{3-methyl-1-oxo-1-[(pyridin-3-ylmethyl)amino]butan-2-yl}cyclohexanecarboxamide
CID 9551523
N-cyclopropyl-4-methyl-2-oxo-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-dihydropyrrole-5-carboxamide
CID 156018727
2-propyl-N-(3-pyridinylmethyl)pentanamide
CID 11841476
N-[(1S)-1-(pyridin-3-yl)ethyl]cyclopropanecarboxamide
CID 52519333

Frequently Asked Questions

What is the IUPAC name of [3-[1-[[(2R)-2-amino-4-methylpentanoyl]amino]cyclopropyl]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-[1-[[(2R)-2-amino-4-methylpentanoyl]amino]cyclopropyl]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate (CID 170169762) is [3-[1-[[(2R)-2-amino-4-methylpentanoyl]amino]cyclopropyl]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[1-[[(2R)-2-amino-4-methylpentanoyl]amino]cyclopropyl]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[1-[[(2R)-2-amino-4-methylpentanoyl]amino]cyclopropyl]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate is CC(C)C[C@@H](N)C(=O)NC1(c2ccc[n+](OC(=O)C(F)(F)F)c2)CC1.
What is the InChIKey of [3-[1-[[(2R)-2-amino-4-methylpentanoyl]amino]cyclopropyl]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is RUPNYDITKBWSTJ-GFCCVEGCSA-O. The full InChI is InChI=1S/C16H20F3N3O3/c1-10(2)8-12(20)13(23)21-15(5-6-15)11-4-3-7-22(9-11)25-14(24)16(17,18)19/h3-4,7,9-10,12H,5-6,8,20H2,1-2H3/p+1/t12-/m1/s1.
What are the key properties of [3-[1-[[(2R)-2-amino-4-methylpentanoyl]amino]cyclopropyl]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate?
[3-[1-[[(2R)-2-amino-4-methylpentanoyl]amino]cyclopropyl]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 360.36 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[[(2R)-2-amino-4-methylpentanoyl]amino]cyclopropyl]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 170169762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).